2,5,8-trihydroxy-3-methyl-6,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl})-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 183975
• Molecular Formular: C23H28O15S2
• Molecular Mass: 608.58942
• Monoisotopic Mass: 608.0869622
• SMILES: c12c(C(=O)C(=C(C1=O)C)O)c(c(c(c2O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Sc2c(S[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)c(O)c3c(c2O)C(=O)C(=C(C3=O)C)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C23H28O15S2/c1-4-9(26)7-8(13(30)10(4)27)15(32)21(40-23-19(36)17(34)12(29)6(3-25)38-23)20(14(7)31)39-22-18(35)16(33)11(28)5(2-24)37-22/h5-6,11-12,16-19,22-25,27-29,31-36H,2-3H2,1H3/t5-,6-,11-,12-,16+,17+,18-,19-,22+,23+/m1/s1
• InChIKey: KQCVEDPCEGXNSK-GOLAUHPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,8-trihydroxy-3-methyl-6,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl})-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2,5,8-trihydroxy-3-methyl-6,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl})naphthalene-1,4-dione

Database IDs

• PubChem SID: 164239885
• PubChem CID: 16395850

CALCULATED PROPERTIES

• Acid pKa: 7.2352505
• H Acceptors: 15
• H Donor: 11
• LogD (pH = 5.5): -2.291223
• LogD (pH = 7.4): -2.6685357
• Log P: -2.2834876
• Molar Refractivity: 137.7935 cm^3
• Polarizability: 54.159397 Å^3
• Polar Surface Area: 275.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds